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All results from a given calculation for FO (Oxygen monofluoride)

using model chemistry: BLYP/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at BLYP/6-31G**
 hartrees
Energy at 0K-174.864476
Energy at 298.15K-174.864213
HF Energy-174.864476
Nuclear repulsion energy27.587705
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at BLYP/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1069 1061 25.40      

Unscaled Zero Point Vibrational Energy (zpe) 534.6 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 530.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at BLYP/6-31G**
B
1.01776

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.731
F2 0.000 0.000 0.650

Atom - Atom Distances (Å)
  O1 F2
O11.3811
F21.3811

picture of Oxygen monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.040      
2 F -0.040      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.203 0.203
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.089 0.000 0.000
y 0.000 -9.174 0.000
z 0.000 0.000 -9.223
Traceless
 xyz
x -0.890 0.000 0.000
y 0.000 0.483 0.000
z 0.000 0.000 0.408
Polar
3z2-r20.816
x2-y2-0.915
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.513 0.000 0.000
y 0.000 0.577 0.000
z 0.000 0.000 1.679


<r2> (average value of r2) Å2
<r2> 14.009
(<r2>)1/2 3.743